3-(6-chloro-1H-indol-3-yl)propanenitrile

C11H9ClN2 — CID 82396450

IUPAC3-(6-chloro-1H-indol-3-yl)propanenitrile
SMILESN#CCCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H9ClN2/c12-9-3-4-10-8(2-1-5-13)7-14-11(10)6-9/h3-4,6-7,14H,1-2H2
InChIKeyYEEWWRQBFCTSEX-UHFFFAOYSA-N
MW204.66 g/mol
LogP3.28
Rot. Bonds2

About 3-(6-chloro-1H-indol-3-yl)propanenitrile

3-(6-chloro-1H-indol-3-yl)propanenitrile (PubChem CID 82396450) has the molecular formula C11H9ClN2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 3-(6-chloro-1H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-chloro-1H-indol-3-yl)propanenitrile
PubChem CID82396450
Molecular FormulaC11H9ClN2
Molecular Weight204.66 g/mol
Exact Mass204.05
IUPAC Name3-(6-chloro-1H-indol-3-yl)propanenitrile
SMILESN#CCCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H9ClN2/c12-9-3-4-10-8(2-1-5-13)7-14-11(10)6-9/h3-4,6-7,14H,1-2H2
InChIKeyYEEWWRQBFCTSEX-UHFFFAOYSA-N
XLogP3.28
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743
6-chloro-1H-indole-3-carbonitrile
CID 34177040
6-chloro-3-(isocyanomethyl)-1H-indole
CID 83483881
6-chloro-3-(2,2-dimethylpropyl)-1H-indole
CID 59153141
O-[(6-chloro-1H-indol-3-yl)methyl]hydroxylamine
CID 117196286
6-chloro-3-(ethoxymethyl)-1H-indole
CID 117178595
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
N-[2-(6-chloro-1H-indol-3-yl)ethyl]pyrimidin-2-amine
CID 133277622
6-chloro-3-(3-methylbut-2-enyl)-1H-indole
CID 11074898
2-(6-chloro-1H-indol-3-yl)ethyl N-methylcarbamate
CID 175327400
2-(6-chloro-1H-indol-3-yl)-N-(2-cyanophenyl)acetamide
CID 110864641

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(6-chloro-1H-indol-3-yl)propanenitrile (CID 82396450) is 3-(6-chloro-1H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-chloro-1H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(6-chloro-1H-indol-3-yl)propanenitrile is N#CCCc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-(6-chloro-1H-indol-3-yl)propanenitrile?
The InChIKey is YEEWWRQBFCTSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2/c12-9-3-4-10-8(2-1-5-13)7-14-11(10)6-9/h3-4,6-7,14H,1-2H2.
What are the key properties of 3-(6-chloro-1H-indol-3-yl)propanenitrile?
3-(6-chloro-1H-indol-3-yl)propanenitrile has a molecular weight of 204.66 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-indol-3-yl)propanenitrile is sourced from PubChem (CID 82396450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).